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Eu@C86 isomers: Calculated relative populations |
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| Authors: | Zdeněk Slanina Filip Uhlík Lipiao Bao Takeshi Akasaka Xing Lu Ludwik Adamowicz |
| Affiliation: | 1. State Key Laboratory of Materials Processing and Die &2. Mould Technology, School of Material Science and Engineering, Huazhong University of Science and Technology, Wuhan, China;3. zdeneks@email.arizona.edu;5. Department of Physical and Macromolecular Chemistry, Faculty of Science, Charles University, Prague, Czech Republic;6. Department of Chemistry and Biochemistry, University of Arizona, Tucson, AZ, USA |
| Abstract: | AbstractRelative populations of four energy-lowest IPR (isolated-pentagon-rule) isomers of Eu@C86 are computed using the Gibbs energy based on characteristics from density functional theory calculations (M06-2X/3-21G?～?SDD entropy term, M06-2X/6-31G*～SDD or B2PLYP(D)/6-31G*～SDD energetics). The calculations confirm that the recently isolated Eu@C1(7)-C86 species is a major isomer in a relevant temperature region. Relationship to the empty C86 cages is discussed, too. |
| Keywords: | Eu@C86 metallofullerenes DFT & MP2 computations isomeric populations Gibbs-energy evaluations IPR fullerene cages |